3-[1-[5-[(4R)-2,2-dimethyloxan-4-yl]-2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrrolo[2,3-b]pyridin-1-yl]cyclopentyl]-4H-1,2,4-oxadiazol-5-one

C47H47F2N11O5 — CID 177359022

About 3-[1-[5-[(4R)-2,2-dimethyloxan-4-yl]-2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrrolo[2,3-b]pyridin-1-yl]cyclopentyl]-4H-1,2,4-oxadiazol-5-one

3-[1-[5-[(4R)-2,2-dimethyloxan-4-yl]-2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrrolo[2,3-b]pyridin-1-yl]cyclopentyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 177359022) has the molecular formula C47H47F2N11O5 and a molecular weight of 883.96 g/mol. Its IUPAC name is 3-[1-[5-[(4R)-2,2-dimethyloxan-4-yl]-2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrrolo[2,3-b]pyridin-1-yl]cyclopentyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[1-[5-[(4R)-2,2-dimethyloxan-4-yl]-2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrrolo[2,3-b]pyridin-1-yl]cyclopentyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 177359022
• Molecular Formula: C47H47F2N11O5
• Molecular Weight: 883.96 g/mol
• Exact Mass: 883.37
• IUPAC Name: 3-[1-[5-[(4R)-2,2-dimethyloxan-4-yl]-2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrrolo[2,3-b]pyridin-1-yl]cyclopentyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: Cc1cc(-n2nc3c(c2-n2ccn(-c4ccc5c(cnn5C)c4F)c2=O)CN(C(=O)c2cc4cc([C@@H]5CCOC(C)(C)C5)cnc4n2C2(c4noc(=O)[nH]4)CCCC2)CC3)cc(C)c1F
• InChI: InChI=1S/C47H47F2N11O5/c1-26-18-31(19-27(2)38(26)48)60-41(58-16-15-57(45(58)63)36-9-8-35-32(39(36)49)24-51-55(35)5)33-25-56(14-10-34(33)53-60)42(61)37-21-29-20-30(28-11-17-64-46(3,4)22-28)23-50-40(29)59(37)47(12-6-7-13-47)43-52-44(62)65-54-43/h8-9,15-16,18-21,23-24,28H,6-7,10-14,17,22,25H2,1-5H3,(H,52,54,62)/t28-/m1/s1
• InChIKey: TWNSKDYJZRTDLU-MUUNZHRXSA-N
• XLogP: 6.81
• TPSA: 168.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.96
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-[(4R)-2,2-dimethyloxan-4-yl]-2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrrolo[2,3-b]pyridin-1-yl]cyclopentyl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[1-[5-[(4R)-2,2-dimethyloxan-4-yl]-2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrrolo[2,3-b]pyridin-1-yl]cyclopentyl]-4H-1,2,4-oxadiazol-5-one (CID 177359022) is 3-[1-[5-[(4R)-2,2-dimethyloxan-4-yl]-2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrrolo[2,3-b]pyridin-1-yl]cyclopentyl]-4H-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 3-[1-[5-[(4R)-2,2-dimethyloxan-4-yl]-2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrrolo[2,3-b]pyridin-1-yl]cyclopentyl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[1-[5-[(4R)-2,2-dimethyloxan-4-yl]-2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrrolo[2,3-b]pyridin-1-yl]cyclopentyl]-4H-1,2,4-oxadiazol-5-one is Cc1cc(-n2nc3c(c2-n2ccn(-c4ccc5c(cnn5C)c4F)c2=O)CN(C(=O)c2cc4cc([C@@H]5CCOC(C)(C)C5)cnc4n2C2(c4noc(=O)[nH]4)CCCC2)CC3)cc(C)c1F.

What is the InChIKey of 3-[1-[5-[(4R)-2,2-dimethyloxan-4-yl]-2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrrolo[2,3-b]pyridin-1-yl]cyclopentyl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is TWNSKDYJZRTDLU-MUUNZHRXSA-N. The full InChI is InChI=1S/C47H47F2N11O5/c1-26-18-31(19-27(2)38(26)48)60-41(58-16-15-57(45(58)63)36-9-8-35-32(39(36)49)24-51-55(35)5)33-25-56(14-10-34(33)53-60)42(61)37-21-29-20-30(28-11-17-64-46(3,4)22-28)23-50-40(29)59(37)47(12-6-7-13-47)43-52-44(62)65-54-43/h8-9,15-16,18-21,23-24,28H,6-7,10-14,17,22,25H2,1-5H3,(H,52,54,62)/t28-/m1/s1.

What are the key properties of 3-[1-[5-[(4R)-2,2-dimethyloxan-4-yl]-2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrrolo[2,3-b]pyridin-1-yl]cyclopentyl]-4H-1,2,4-oxadiazol-5-one?

3-[1-[5-[(4R)-2,2-dimethyloxan-4-yl]-2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrrolo[2,3-b]pyridin-1-yl]cyclopentyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 883.96 g/mol, XLogP of 6.81, 7 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[5-[(4R)-2,2-dimethyloxan-4-yl]-2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrrolo[2,3-b]pyridin-1-yl]cyclopentyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 177359022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).